2-[1-methylsulfonyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile

C21H30N4O2S — CID 118292449

IUPAC2-[1-methylsulfonyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile
SMILESCS(=O)(=O)N1CCC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)CC1
InChIInChI=1S/C21H30N4O2S/c1-28(26,27)25-11-8-21(7-10-22,9-12-25)24-15-17(16-24)14-23-20-13-19(20)18-5-3-2-4-6-18/h2-6,17,19-20,23H,7-9,11-16H2,1H3
InChIKeyNCGLLDRHTVMYPJ-UHFFFAOYSA-N
MW402.56 g/mol
LogP1.77
Rot. Bonds7

About 2-[1-methylsulfonyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile

2-[1-methylsulfonyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile (PubChem CID 118292449) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is 2-[1-methylsulfonyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-methylsulfonyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile
PubChem CID118292449
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Name2-[1-methylsulfonyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile
SMILESCS(=O)(=O)N1CCC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)CC1
InChIInChI=1S/C21H30N4O2S/c1-28(26,27)25-11-8-21(7-10-22,9-12-25)24-15-17(16-24)14-23-20-13-19(20)18-5-3-2-4-6-18/h2-6,17,19-20,23H,7-9,11-16H2,1H3
InChIKeyNCGLLDRHTVMYPJ-UHFFFAOYSA-N
XLogP1.77
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-methylsulfonyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile?
The IUPAC name of 2-[1-methylsulfonyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile (CID 118292449) is 2-[1-methylsulfonyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-methylsulfonyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile?
The canonical SMILES for 2-[1-methylsulfonyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile is CS(=O)(=O)N1CCC(CC#N)(N2CC(CNC3CC3c3ccccc3)C2)CC1.
What is the InChIKey of 2-[1-methylsulfonyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile?
The InChIKey is NCGLLDRHTVMYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-28(26,27)25-11-8-21(7-10-22,9-12-25)24-15-17(16-24)14-23-20-13-19(20)18-5-3-2-4-6-18/h2-6,17,19-20,23H,7-9,11-16H2,1H3.
What are the key properties of 2-[1-methylsulfonyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile?
2-[1-methylsulfonyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile has a molecular weight of 402.56 g/mol, XLogP of 1.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-methylsulfonyl-4-[3-[[(2-phenylcyclopropyl)amino]methyl]azetidin-1-yl]piperidin-4-yl]acetonitrile is sourced from PubChem (CID 118292449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).